Electronic structure of the linear form of OCuO
作者： Yuji Mochizuki , Kiyoshi Tanaka , Hiroshi Kashiwagi
DOI: 10.1016/0301-0104(91)80002-Y
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摘要: Abstract The low-lying doublet states of the linear form copper dioxide molecule, OCuO, are investigated by use ab initio CASSCF (complete active space self-consistent field) and POLCI (polarization configuration interaction) calculations. emission bands experimentally observed discussed in terms calculated excitation energies dipole-allowed transitions from 2Πg ground state.
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